CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 22.894977 10.207167 9.158558 90.000000 90.000000 75.410000 ATOM -1: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.50000000 Z=0.25000000 Sb NPT= 781 R0=.000010000 RMT= 1.98 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.21000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.79000000 Sb NPT= 781 R0=.000010000 RMT= 1.98 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.81460000 Y=0.24900000 Z=0.44800000 MULT= 4 ISPLIT= 8 -3: X=0.18540000 Y=0.75100000 Z=0.55200000 -3: X=0.18540000 Y=0.25100000 Z=0.44800000 -3: X=0.81460000 Y=0.74900000 Z=0.55200000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.89330000 Y=0.03600000 Z=0.08700000 MULT= 4 ISPLIT= 8 -4: X=0.10670000 Y=0.96400000 Z=0.91300000 -4: X=0.10670000 Y=0.46400000 Z=0.08700000 -4: X=0.89330000 Y=0.53600000 Z=0.91300000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000